N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 423824
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1ccc(s1)C)C)c1ccccn1
• InChI: InChI=1S/C18H20N4O2S/c1-12-7-8-17(25-12)14-10-15(21-20-14)18(23)22(2)16(11-24-3)13-6-4-5-9-19-13/h4-10,16H,11H2,1-3H3,(H,20,21)
• InChIKey: QDCBDHRYPPNVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.95653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6922634
• LogD (pH = 7.4): 2.6930048
• Log P: 2.7047613
• Molar Refractivity: 97.9274 cm^3
• Polarizability: 38.105263 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -1.3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6